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DOE OSTI2020

Materials Data on Ca5(BN2)3 by Materials Project

Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3N2 by Materials Project

Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCN2 by Materials Project

CaCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.48 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Ca2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NCa3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCa(H2N)3 by Materials Project

RbCa(NH2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent N3- and ten H1+ atoms. There are two shorter (3.06 Å) and two longer (3.20 Å) Rb–N bond lengths. There are a spread of Rb–H bond distances ranging from 2.96–3.30 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are four shorter (2.49 Å) and two longer (2.57 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa(H2N)3 by Materials Project

KCa(NH2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five N3- and eight H1+ atoms. There are a spread of K–N bond distances ranging from 2.99–3.19 Å. There are a spread of K–H bond distances ranging from 2.62–3.10 Å. Ca2+ is bonded to six N3- atoms to form distorted face-sharing CaN6 octahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.67 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one K1+, two equivalent Ca2+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaN by Materials Project

CaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.51 Å. N2- is bonded to six equivalent Ca2+ atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InN)2 by Materials Project

Ca(InN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca(InN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.51 Å. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All In–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing NCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7TlN4 by Materials Project

Ca7TlN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.64 Å) and one longer (3.80 Å) Ca–Tl bond lengths. There are two shorter (2.40 Å) and one longer (2.41 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a distorted trigonal planar geometry to one Tl and three N atoms. The Ca–Tl bond length is 3.88 Å. There are two shorter (2.34 Å) and one longer (2.42 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.67 Å) and one longer (3.82 Å) Ca–Tl bond lengths. There are a spread of Ca–N bond distances ranging from 2.37–2.42 Å. Tl is bonded in a 12-coordinate geometry to ten Ca and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.61 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.

36 MATERIALS SCIENCE↗